Crystallography Open Database

Information card for entry 7052006

7052005 << 7052006 >> 7052007

Preview

Coordinates	7052006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H24 Cl3 Cr N6
Calculated formula	C6 H24 Cl3 Cr N6
SMILES	C1C[NH2][Cr]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Cl-].[Cl-].[Cl-]
Title of publication	Gas-adsorbing ability of tris-ethylenediamine metal complexes (M = Co(iii), Cr(iii), Rh(iii), Ir(iii)) as transformable ionic single crystal hosts
Authors of publication	Takamizawa, Satoshi; Kohbara, Masa-aki; Akatsuka, Takamasa; Miyake, Ryosuke
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	10
Pages of publication	1782
a	10.9745 ± 0.0016 Å
b	10.9745 ± 0.0016 Å
c	15.421 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1608.5 ± 0.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180074 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20.	7052006.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052006.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052006.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7052006.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7052006.cif